Information card for entry 4506034

Structure parameters

• Formula: C33 H34 I2 N7 O2
• Calculated formula: C33 H33 I2 N7 O2
• SMILES: [I-].[I-].O.O=CN(C)C.c1[nH]c2ccccc2[n+]1Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c2ccccc2nc1
• Title of publication: Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric Assemblies by Benzene Based Protonated Heteroaryl Receptors
• Authors of publication: Arunachalam, M.; Chakraborty, Sourav; Marivel, S.; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2097
• a: 9.3543 ± 0.0006 Å
• b: 22.1377 ± 0.0015 Å
• c: 16.6022 ± 0.0011 Å
• α: 90°
• β: 104.228 ± 0.001°
• γ: 90°
• Cell volume: 3332.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No